[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]azetidin-1-yl]methanone

C19H26F3N5O2 — CID 170059898

IUPAC[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]azetidin-1-yl]methanone
SMILESO=C(N1CCC(c2nc(C3CC3)n[nH]2)CC1)N1CC(OCC2(C(F)(F)F)CC2)C1
InChIInChI=1S/C19H26F3N5O2/c20-19(21,22)18(5-6-18)11-29-14-9-27(10-14)17(28)26-7-3-13(4-8-26)16-23-15(24-25-16)12-1-2-12/h12-14H,1-11H2,(H,23,24,25)
InChIKeySUEZHWJPTSORSN-UHFFFAOYSA-N
MW413.44 g/mol
LogP3.02
Rot. Bonds5

About [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]azetidin-1-yl]methanone

[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]azetidin-1-yl]methanone (PubChem CID 170059898) has the molecular formula C19H26F3N5O2 and a molecular weight of 413.44 g/mol. Its IUPAC name is [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]azetidin-1-yl]methanone
PubChem CID170059898
Molecular FormulaC19H26F3N5O2
Molecular Weight413.44 g/mol
Exact Mass413.20
IUPAC Name[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]azetidin-1-yl]methanone
SMILESO=C(N1CCC(c2nc(C3CC3)n[nH]2)CC1)N1CC(OCC2(C(F)(F)F)CC2)C1
InChIInChI=1S/C19H26F3N5O2/c20-19(21,22)18(5-6-18)11-29-14-9-27(10-14)17(28)26-7-3-13(4-8-26)16-23-15(24-25-16)12-1-2-12/h12-14H,1-11H2,(H,23,24,25)
InChIKeySUEZHWJPTSORSN-UHFFFAOYSA-N
XLogP3.02
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-(trifluoromethyl)cyclopropyl]methoxy]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104276
[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-(trifluoromethyl)cyclopropyl]methoxy]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104649
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]azetidin-1-yl]methanone
CID 169104803
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methoxy]azetidin-1-yl]methanone
CID 169105338
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[(4,4-difluorocyclohexyl)methoxy]azetidin-1-yl]methanone
CID 169105405
[4-[3-(1-methoxycyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 170057350
6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[[4-[[1-(trifluoromethyl)cyclopropyl]methoxy]piperidin-1-yl]methoxymethyl]-2-azaspiro[3.3]heptane
CID 170057462
[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[(4,4-difluorocyclohexyl)methoxy]azetidin-1-yl]methanone
CID 170059844

Frequently Asked Questions

What is the IUPAC name of [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]azetidin-1-yl]methanone?
The IUPAC name of [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]azetidin-1-yl]methanone (CID 170059898) is [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]azetidin-1-yl]methanone.
What is the SMILES notation for [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]azetidin-1-yl]methanone?
The canonical SMILES for [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]azetidin-1-yl]methanone is O=C(N1CCC(c2nc(C3CC3)n[nH]2)CC1)N1CC(OCC2(C(F)(F)F)CC2)C1.
What is the InChIKey of [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]azetidin-1-yl]methanone?
The InChIKey is SUEZHWJPTSORSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N5O2/c20-19(21,22)18(5-6-18)11-29-14-9-27(10-14)17(28)26-7-3-13(4-8-26)16-23-15(24-25-16)12-1-2-12/h12-14H,1-11H2,(H,23,24,25).
What are the key properties of [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]azetidin-1-yl]methanone?
[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]azetidin-1-yl]methanone has a molecular weight of 413.44 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]azetidin-1-yl]methanone is sourced from PubChem (CID 170059898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).